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BDBM116539

E3L004750
Internal ID: BDB004750
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004750/BDB004750.sdf
Basic Properties
Compound ID
E3L004750
Internal ID
BDB004750
Molecular formula
C30H34N8O2
Molecular weight
538.656000
Exact mass
538.280472
XLogP
4.0795
TPSA
129.3700
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
IVOSBLQIUULOJZ-UHFFFAOYSA-N
SMILES
CC1CCCN1c1cc(C(=O)Nc2cccc(C(CN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccn1
Aliases
BDBM116539 (preferred) 4-[[2-(Dimethylamino)-1-[3-[[2-(2-methylpyrrolidin-1-yl)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116539 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM116539 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116539 Open - 10.7270/Q21G0JZX
PubChem CID46869707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCN1c1cc(C(=O)Nc2cccc(C(CN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004750/BDB004750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004750/BDB004750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004750/BDB004750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004750/BDB004750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004750/BDB004750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116539 IC50 1.1 nM Very high DOI: 10.7270/Q21G0JZX 1